NPs Basic Information

Name
Pestalotiopsin C
Molecular Formula C19H30O6
IUPAC Name*
[(1R,2R,4E,6S,7S,8R,9S,13S)-13-hydroxy-6,7-dimethoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate
SMILES
C/C/1=C\[C@@H]([C@H]([C@H]2[C@@H]3CC([C@]3([C@@H](C1)OC(=O)C)O[C@@H]2O)(C)C)OC)OC
InChI
InChI=1S/C19H30O6/c1-10-7-13(22-5)16(23-6)15-12-9-18(3,4)19(12,25-17(15)21)14(8-10)24-11(2)20/h7,12-17,21H,8-9H2,1-6H3/b10-7+/t12-,13-,14+,15+,16+,17-,19-/m0/s1
InChIKey
AAWDEFFPMVTDSD-NIJOSNCTSA-N
Synonyms
Pestalotiopsin C
CAS NA
PubChem CID 139587786
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxepanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxepanes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 354.4 ALogp: 1.4
HBD: 1 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 74.2 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.62

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.696 MDCK Permeability: 0.00006170
Pgp-inhibitor: 0.982 Pgp-substrate: 0.409
Human Intestinal Absorption (HIA): 0.884 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.917

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.713 Plasma Protein Binding (PPB): 70.58%
Volume Distribution (VD): 1.082 Fu: 49.38%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.121
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.751
CYP2C9-inhibitor: 0.023 CYP2C9-substrate: 0.023
CYP2D6-inhibitor: 0.082 CYP2D6-substrate: 0.305
CYP3A4-inhibitor: 0.057 CYP3A4-substrate: 0.251

ADMET: Excretion

Clearance (CL): 7.738 Half-life (T1/2): 0.643

ADMET: Toxicity

hERG Blockers: 0.055 Human Hepatotoxicity (H-HT): 0.661
Drug-inuced Liver Injury (DILI): 0.63 AMES Toxicity: 0.331
Rat Oral Acute Toxicity: 0.351 Maximum Recommended Daily Dose: 0.159
Skin Sensitization: 0.241 Carcinogencity: 0.097
Eye Corrosion: 0.004 Eye Irritation: 0.058
Respiratory Toxicity: 0.911
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.